trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate

C28H28N2O4 — CID 164756415

IUPACtrans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(-c3ccccc3)cc2)C[C@H]1CNCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C28H28N2O4/c1-34-27(32)28(24-14-12-23(13-15-24)22-5-3-2-4-6-22)17-25(28)19-29-18-21-9-7-20(8-10-21)11-16-26(31)30-33/h2-16,25,29,33H,17-19H2,1H3,(H,30,31)/b16-11+/t25-,28-/m0/s1
InChIKeyUJUPGSBLLKIHOH-SVPZBZDHSA-N
MW456.54 g/mol
LogP4.09
Rot. Bonds9

About trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate (PubChem CID 164756415) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate
PubChem CID164756415
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Nametrans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(-c3ccccc3)cc2)C[C@H]1CNCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C28H28N2O4/c1-34-27(32)28(24-14-12-23(13-15-24)22-5-3-2-4-6-22)17-25(28)19-29-18-21-9-7-20(8-10-21)11-16-26(31)30-33/h2-16,25,29,33H,17-19H2,1H3,(H,30,31)/b16-11+/t25-,28-/m0/s1
InChIKeyUJUPGSBLLKIHOH-SVPZBZDHSA-N
XLogP4.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate (CID 164756415) is trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(c2ccc(-c3ccccc3)cc2)C[C@H]1CNCc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate?
The InChIKey is UJUPGSBLLKIHOH-SVPZBZDHSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-34-27(32)28(24-14-12-23(13-15-24)22-5-3-2-4-6-22)17-25(28)19-29-18-21-9-7-20(8-10-21)11-16-26(31)30-33/h2-16,25,29,33H,17-19H2,1H3,(H,30,31)/b16-11+/t25-,28-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]-1-(4-phenylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 164756415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).